(1S)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorophenyl]ethanamine

C13H15FN2OS — CID 106923322

IUPAC(1S)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorophenyl]ethanamine
SMILESCc1nc(Sc2ccc([C@H](C)N)cc2F)oc1C
InChIInChI=1S/C13H15FN2OS/c1-7(15)10-4-5-12(11(14)6-10)18-13-16-8(2)9(3)17-13/h4-7H,15H2,1-3H3/t7-/m0/s1
InChIKeyPMSPPRNGZOSYDR-ZETCQYMHSA-N
MW266.34 g/mol
LogP3.60
Rot. Bonds3

About (1S)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorophenyl]ethanamine

(1S)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorophenyl]ethanamine (PubChem CID 106923322) has the molecular formula C13H15FN2OS and a molecular weight of 266.34 g/mol. Its IUPAC name is (1S)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorophenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorophenyl]ethanamine
PubChem CID106923322
Molecular FormulaC13H15FN2OS
Molecular Weight266.34 g/mol
Exact Mass266.09
IUPAC Name(1S)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorophenyl]ethanamine
SMILESCc1nc(Sc2ccc([C@H](C)N)cc2F)oc1C
InChIInChI=1S/C13H15FN2OS/c1-7(15)10-4-5-12(11(14)6-10)18-13-16-8(2)9(3)17-13/h4-7H,15H2,1-3H3/t7-/m0/s1
InChIKeyPMSPPRNGZOSYDR-ZETCQYMHSA-N
XLogP3.60
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorophenyl]ethanamine?
The IUPAC name of (1S)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorophenyl]ethanamine (CID 106923322) is (1S)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorophenyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorophenyl]ethanamine?
The canonical SMILES for (1S)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorophenyl]ethanamine is Cc1nc(Sc2ccc([C@H](C)N)cc2F)oc1C.
What is the InChIKey of (1S)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorophenyl]ethanamine?
The InChIKey is PMSPPRNGZOSYDR-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H15FN2OS/c1-7(15)10-4-5-12(11(14)6-10)18-13-16-8(2)9(3)17-13/h4-7H,15H2,1-3H3/t7-/m0/s1.
What are the key properties of (1S)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorophenyl]ethanamine?
(1S)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorophenyl]ethanamine has a molecular weight of 266.34 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorophenyl]ethanamine is sourced from PubChem (CID 106923322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).